1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione

C13H16BrN3O2 — CID 115557401

IUPAC1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Br)c(N)c2)CC1=O
InChIInChI=1S/C13H16BrN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(14)11(15)5-9/h3-5H,2,6-8,15H2,1H3
InChIKeyRKJVQKAKEWXZCG-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.22
Rot. Bonds3

About 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione

1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 115557401) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
PubChem CID115557401
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccc(Br)c(N)c2)CC1=O
InChIInChI=1S/C13H16BrN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(14)11(15)5-9/h3-5H,2,6-8,15H2,1H3
InChIKeyRKJVQKAKEWXZCG-UHFFFAOYSA-N
XLogP1.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404
1-[[4-(aminomethyl)phenyl]methyl]-4-ethylpiperazine-2,5-dione
CID 79936780
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
CID 115557375
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936115
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
CID 79936353
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936349

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione (CID 115557401) is 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2ccc(Br)c(N)c2)CC1=O.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is RKJVQKAKEWXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-16-7-13(19)17(8-12(16)18)6-9-3-4-10(14)11(15)5-9/h3-5H,2,6-8,15H2,1H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione?
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 326.19 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 115557401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).